N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

C21H23N3O5S2 — CID 34464156

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H23N3O5S2/c1-28-17-7-6-15(12-19(17)31(26,27)24-8-10-29-11-9-24)13-20(25)22-14-21-23-16-4-2-3-5-18(16)30-21/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)
InChIKeyJODQTJFMEHOOMD-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.18
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 34464156) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID34464156
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H23N3O5S2/c1-28-17-7-6-15(12-19(17)31(26,27)24-8-10-29-11-9-24)13-20(25)22-14-21-23-16-4-2-3-5-18(16)30-21/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)
InChIKeyJODQTJFMEHOOMD-UHFFFAOYSA-N
XLogP2.18
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-amino-2-methylpropyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 119630260
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-prop-2-enylacetamide
CID 35017947
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[3-(methylamino)propyl]acetamide
CID 119433834
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4857459
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55855757
4-[5-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl]sulfonylmorpholine
CID 2988638
N-[(2S)-1-aminopropan-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide;hydrochloride
CID 120507324
2-(3-chloro-4-methoxyphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 53112407
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4853205
N-(3,4-dimethylphenyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26593882
2-(3,4-dichlorophenyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 25438234

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 34464156) is N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is JODQTJFMEHOOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-28-17-7-6-15(12-19(17)31(26,27)24-8-10-29-11-9-24)13-20(25)22-14-21-23-16-4-2-3-5-18(16)30-21/h2-7,12H,8-11,13-14H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 461.57 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 34464156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).